(2S,3R,4S,5S)-2-[[(1R,2R,4aR,5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]oxy]oxane-3,4,5-triol
PubChem CID: 101449348
Connections displayed (default: 10).
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S,3R,4S,5S)-2-[[(1R,2R,4aR,5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C25H44O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DDBFXHRHQKHBNN-JLBBAOFQSA-N |
| Fcsp3 | 0.92 |
| Logs | -3.006 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.418 |
| Compound Name | (2S,3R,4S,5S)-2-[[(1R,2R,4aR,5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 472.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0705378000000008 |
| Inchi | InChI=1S/C25H44O8/c1-6-22(2,31)10-7-17-23(3)11-9-18(28)24(4,14-26)16(23)8-12-25(17,5)33-21-20(30)19(29)15(27)13-32-21/h6,15-21,26-31H,1,7-14H2,2-5H3/t15-,16+,17+,18-,19-,20+,21-,22+,23-,24-,25+/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]([C@@H]2CC[C@@](C)(C=C)O)(C)O[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)(C)CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Skimmia Reevesiana (Plant) Rel Props:Source_db:cmaup_ingredients